REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gsi_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VRSGASVKLS cTASGFNIKD YYMYWVKLRP EQGLEWIGWI DATA SEQUENCE PENGDTEYVP TFQGKVTMTA DTSSNTAYLQ LTSEDTAVYY cNAGVITMMD DATA SEQUENCE YWGQGTTVTT SSAKTTPPSV YPLAPXXXXX XXXXXMVTLG cLVKGYFPEP DATA SEQUENCE VTVXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVPSSXTWPX DATA SEQUENCE SQTVTXcNVA HPASSTKVDK KIXXVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.211 176.094 0.195 0.000 1.182 2 V CA 0.000 62.462 62.300 0.270 0.000 1.235 2 V CB 0.000 31.998 31.823 0.293 0.000 1.184 3 Q N 4.629 124.519 119.800 0.150 0.000 2.842 3 Q HA 0.605 4.945 4.340 0.001 0.000 0.215 3 Q C -1.609 174.423 176.000 0.053 0.000 0.764 3 Q CA -0.339 55.520 55.803 0.094 0.000 0.994 3 Q CB 1.201 29.968 28.738 0.048 0.000 1.554 3 Q HN 0.751 nan 8.270 nan 0.000 0.475 4 L N 2.351 123.620 121.223 0.077 0.000 2.272 4 L HA 0.476 4.816 4.340 0.001 0.000 0.284 4 L C 0.418 177.298 176.870 0.017 0.000 1.045 4 L CA -0.660 54.195 54.840 0.024 0.000 0.842 4 L CB 1.812 43.891 42.059 0.033 0.000 1.224 4 L HN 0.812 nan 8.230 nan 0.000 0.430 5 Q N 2.624 122.417 119.800 -0.012 0.000 2.259 5 Q HA 0.294 4.634 4.340 0.001 0.000 0.249 5 Q C -0.788 175.206 176.000 -0.010 0.000 0.914 5 Q CA -0.151 55.651 55.803 -0.003 0.000 0.904 5 Q CB 1.323 30.055 28.738 -0.011 0.000 1.213 5 Q HN 0.501 nan 8.270 nan 0.000 0.428 6 Q N 0.730 120.537 119.800 0.012 0.000 2.297 6 Q HA 0.415 4.755 4.340 0.001 0.000 0.269 6 Q C -0.618 175.398 176.000 0.027 0.000 1.051 6 Q CA -0.791 55.031 55.803 0.031 0.000 0.869 6 Q CB 1.956 30.725 28.738 0.052 0.000 1.346 6 Q HN 0.846 nan 8.270 nan 0.000 0.457 7 S N -0.330 115.397 115.700 0.045 0.000 2.600 7 S HA 0.420 4.891 4.470 0.001 0.000 0.265 7 S C 0.460 175.066 174.600 0.010 0.000 1.325 7 S CA -0.360 57.856 58.200 0.027 0.000 1.002 7 S CB 0.698 63.921 63.200 0.040 0.000 0.921 7 S HN 0.687 nan 8.310 nan 0.000 0.554 8 G N 0.026 108.823 108.800 -0.006 0.000 2.606 8 G HA2 0.519 4.480 3.960 0.001 0.000 0.252 8 G HA3 0.519 4.480 3.960 0.001 0.000 0.252 8 G C 0.317 175.200 174.900 -0.028 0.000 1.206 8 G CA -0.524 44.563 45.100 -0.022 0.000 0.861 8 G HN 1.358 nan 8.290 nan 0.000 0.561 9 A N 0.305 123.100 122.820 -0.041 0.000 2.609 9 A HA 0.332 4.652 4.320 0.001 0.000 0.232 9 A C 0.404 177.960 177.584 -0.046 0.000 1.041 9 A CA 0.610 52.620 52.037 -0.046 0.000 0.753 9 A CB 0.102 19.063 19.000 -0.064 0.000 0.966 9 A HN 0.544 nan 8.150 nan 0.000 0.510 10 E N 0.543 120.721 120.200 -0.037 0.000 2.234 10 E HA 0.465 4.815 4.350 0.001 0.000 0.266 10 E C -1.519 175.066 176.600 -0.025 0.000 0.877 10 E CA -0.726 55.653 56.400 -0.035 0.000 0.758 10 E CB 1.963 31.637 29.700 -0.042 0.000 1.170 10 E HN 0.521 nan 8.360 nan 0.000 0.415 11 L N 3.667 124.881 121.223 -0.016 0.000 2.325 11 L HA 0.514 4.854 4.340 0.001 0.000 0.281 11 L C -1.168 175.722 176.870 0.033 0.000 1.004 11 L CA -0.948 53.900 54.840 0.014 0.000 0.823 11 L CB 1.526 43.597 42.059 0.020 0.000 1.236 11 L HN 0.269 nan 8.230 nan 0.000 0.415 12 V N 2.615 122.558 119.914 0.048 0.000 2.569 12 V HA 0.632 4.752 4.120 0.001 0.000 0.301 12 V C 0.072 176.194 176.094 0.046 0.000 1.044 12 V CA -0.867 61.451 62.300 0.030 0.000 0.874 12 V CB 1.410 33.229 31.823 -0.006 0.000 1.002 12 V HN 0.849 nan 8.190 nan 0.000 0.424 13 R N 2.416 122.940 120.500 0.040 0.000 2.697 13 R HA 0.216 4.557 4.340 0.001 0.000 0.265 13 R C 0.693 177.010 176.300 0.028 0.000 1.009 13 R CA 0.387 56.511 56.100 0.039 0.000 1.099 13 R CB 0.587 30.902 30.300 0.026 0.000 0.965 13 R HN 0.940 nan 8.270 nan 0.000 0.428 14 S N 0.841 116.560 115.700 0.031 0.000 2.525 14 S HA 0.249 4.720 4.470 0.001 0.000 0.285 14 S C 1.187 175.795 174.600 0.012 0.000 1.283 14 S CA 1.059 59.273 58.200 0.024 0.000 1.072 14 S CB 0.505 63.721 63.200 0.025 0.000 0.867 14 S HN 0.788 nan 8.310 nan 0.000 0.492 15 G N 3.147 111.951 108.800 0.007 0.000 2.308 15 G HA2 -0.160 3.801 3.960 0.001 0.000 0.221 15 G HA3 -0.160 3.801 3.960 0.001 0.000 0.221 15 G C 0.364 175.259 174.900 -0.009 0.000 1.032 15 G CA 0.078 45.178 45.100 -0.001 0.000 0.623 15 G HN 1.289 nan 8.290 nan 0.000 0.506 16 A N 0.267 123.081 122.820 -0.011 0.000 2.280 16 A HA 0.802 5.122 4.320 0.001 0.000 0.268 16 A C 0.798 178.360 177.584 -0.038 0.000 1.111 16 A CA 1.085 53.109 52.037 -0.022 0.000 0.814 16 A CB 0.513 19.503 19.000 -0.017 0.000 1.093 16 A HN 1.049 nan 8.150 nan 0.000 0.498 17 S N -1.858 113.813 115.700 -0.050 0.000 2.687 17 S HA 0.608 5.079 4.470 0.001 0.000 0.283 17 S C -0.800 173.749 174.600 -0.085 0.000 1.170 17 S CA -0.439 57.716 58.200 -0.074 0.000 1.008 17 S CB 1.514 64.669 63.200 -0.075 0.000 1.026 17 S HN 1.102 nan 8.310 nan 0.000 0.541 18 V N 2.200 122.042 119.914 -0.120 0.000 2.777 18 V HA 0.460 4.581 4.120 0.001 0.000 0.306 18 V C -1.330 174.669 176.094 -0.159 0.000 1.112 18 V CA -0.664 61.559 62.300 -0.128 0.000 0.917 18 V CB 1.922 33.660 31.823 -0.140 0.000 1.018 18 V HN 0.765 nan 8.190 nan 0.000 0.426 19 K N 6.690 127.015 120.400 -0.124 0.000 2.292 19 K HA 0.533 4.853 4.320 0.001 0.000 0.270 19 K C -1.026 175.536 176.600 -0.063 0.000 1.062 19 K CA -0.451 55.766 56.287 -0.117 0.000 0.916 19 K CB 0.953 33.387 32.500 -0.111 0.000 1.166 19 K HN 0.642 nan 8.250 nan 0.000 0.458 20 L N 2.637 123.788 121.223 -0.120 0.000 2.334 20 L HA 0.304 4.645 4.340 0.001 0.000 0.277 20 L C 0.538 177.466 176.870 0.096 0.000 1.075 20 L CA -0.500 54.303 54.840 -0.062 0.000 0.804 20 L CB 1.587 43.526 42.059 -0.199 0.000 1.174 20 L HN 0.629 nan 8.230 nan 0.000 0.438 21 S N 1.011 116.804 115.700 0.154 0.000 2.566 21 S HA 0.618 5.088 4.470 0.001 0.000 0.298 21 S C -0.835 173.832 174.600 0.112 0.000 1.083 21 S CA -0.807 57.456 58.200 0.105 0.000 0.978 21 S CB 1.997 65.223 63.200 0.043 0.000 1.073 21 S HN 0.724 nan 8.310 nan 0.000 0.491 22 c N 2.856 121.450 118.600 -0.010 0.000 2.679 22 c HA 0.736 5.307 4.570 0.001 0.000 0.354 22 c C -0.251 173.747 174.090 -0.154 0.000 1.067 22 c CA 0.024 56.325 56.329 -0.046 0.000 1.317 22 c CB -0.150 42.299 42.510 -0.102 0.000 1.843 22 c HN 1.080 nan 8.230 nan 0.000 0.459 23 T N 4.399 118.873 114.554 -0.135 0.000 2.779 23 T HA 0.740 5.090 4.350 0.001 0.000 0.280 23 T C 0.004 174.605 174.700 -0.165 0.000 0.987 23 T CA 0.115 62.118 62.100 -0.161 0.000 0.966 23 T CB 0.985 69.776 68.868 -0.128 0.000 0.933 23 T HN 1.324 nan 8.240 nan 0.000 0.442 24 A N 3.996 126.663 122.820 -0.255 0.000 2.312 24 A HA 0.795 5.116 4.320 0.001 0.000 0.326 24 A C -0.049 177.301 177.584 -0.391 0.000 1.172 24 A CA -0.682 51.123 52.037 -0.387 0.000 0.821 24 A CB 0.898 19.413 19.000 -0.810 0.000 1.166 24 A HN 0.959 nan 8.150 nan 0.000 0.493 25 S N -0.068 115.451 115.700 -0.302 0.000 2.549 25 S HA 0.758 5.228 4.470 0.001 0.000 0.280 25 S C 0.541 175.065 174.600 -0.128 0.000 1.109 25 S CA -0.125 57.949 58.200 -0.210 0.000 0.905 25 S CB 1.683 64.825 63.200 -0.096 0.000 1.081 25 S HN 2.383 nan 8.310 nan 0.000 0.477 26 G N 0.638 109.390 108.800 -0.080 0.000 2.179 26 G HA2 -0.102 3.859 3.960 0.001 0.000 0.220 26 G HA3 -0.102 3.859 3.960 0.001 0.000 0.220 26 G C -0.217 174.785 174.900 0.171 0.000 0.990 26 G CA 0.333 45.471 45.100 0.064 0.000 0.646 26 G HN 1.728 nan 8.290 nan 0.000 0.517 27 F N -0.788 119.085 119.950 -0.128 0.000 2.878 27 F HA 0.565 5.092 4.527 0.001 0.000 0.322 27 F C -1.072 174.691 175.800 -0.061 0.000 1.154 27 F CA -0.981 56.976 58.000 -0.071 0.000 0.896 27 F CB 0.276 39.181 39.000 -0.157 0.000 1.313 27 F HN 0.278 nan 8.300 nan 0.000 0.451 28 N N 0.894 119.633 118.700 0.066 0.000 2.362 28 N HA 0.537 5.278 4.740 0.001 0.000 0.299 28 N C -0.328 175.269 175.510 0.144 0.000 1.170 28 N CA -0.952 52.023 53.050 -0.125 0.000 0.825 28 N CB 3.077 41.512 38.487 -0.087 0.000 1.299 28 N HN 0.770 nan 8.380 nan 0.000 0.502 29 I N 0.292 120.835 120.570 -0.045 0.000 2.928 29 I HA -0.173 3.997 4.170 0.001 0.000 0.266 29 I C 1.933 178.124 176.117 0.124 0.000 1.234 29 I CA 0.784 62.132 61.300 0.080 0.000 1.483 29 I CB -0.054 37.904 38.000 -0.071 0.000 1.097 29 I HN 0.634 nan 8.210 nan 0.000 0.455 30 K N -0.698 119.739 120.400 0.060 0.000 2.444 30 K HA 0.031 4.351 4.320 0.001 0.000 0.193 30 K C 0.475 177.055 176.600 -0.032 0.000 1.024 30 K CA 0.493 56.782 56.287 0.003 0.000 1.077 30 K CB 0.067 32.555 32.500 -0.020 0.000 0.833 30 K HN 0.160 nan 8.250 nan 0.000 0.517 31 D N 0.085 120.503 120.400 0.031 0.000 2.354 31 D HA 0.064 4.705 4.640 0.001 0.000 0.209 31 D C -0.097 175.979 176.300 -0.374 0.000 1.015 31 D CA 0.551 54.447 54.000 -0.173 0.000 0.867 31 D CB 0.177 40.859 40.800 -0.198 0.000 0.933 31 D HN 0.145 nan 8.370 nan 0.000 0.520 32 Y N -1.156 119.148 120.300 0.006 0.000 2.772 32 Y HA 0.406 4.957 4.550 0.001 0.000 0.324 32 Y C -0.500 175.329 175.900 -0.119 0.000 1.169 32 Y CA -1.102 57.004 58.100 0.010 0.000 1.198 32 Y CB 0.730 39.251 38.460 0.102 0.000 1.402 32 Y HN -0.290 nan 8.280 nan 0.000 0.577 33 Y N 0.788 121.114 120.300 0.044 0.000 2.352 33 Y HA 0.434 4.984 4.550 0.001 0.000 0.339 33 Y C -0.446 175.274 175.900 -0.301 0.000 0.992 33 Y CA -0.967 56.982 58.100 -0.252 0.000 1.100 33 Y CB 1.718 39.803 38.460 -0.625 0.000 1.192 33 Y HN 0.364 nan 8.280 nan 0.000 0.458 34 M N 5.159 124.743 119.600 -0.026 0.000 2.077 34 M HA 0.343 4.824 4.480 0.001 0.000 0.348 34 M C -1.773 174.470 176.300 -0.095 0.000 1.252 34 M CA -0.517 54.738 55.300 -0.074 0.000 1.096 34 M CB -0.336 32.258 32.600 -0.010 0.000 1.568 34 M HN 0.470 nan 8.290 nan 0.000 0.456 35 Y N 2.754 123.069 120.300 0.025 0.000 2.374 35 Y HA 0.572 5.123 4.550 0.001 0.000 0.322 35 Y C -0.708 175.020 175.900 -0.285 0.000 1.275 35 Y CA 0.019 58.168 58.100 0.083 0.000 1.307 35 Y CB 0.994 39.551 38.460 0.162 0.000 1.282 35 Y HN 0.624 nan 8.280 nan 0.000 0.509 36 W N -0.011 121.309 121.300 0.034 0.000 2.936 36 W HA 0.729 5.390 4.660 0.001 0.000 0.338 36 W C -1.644 174.645 176.519 -0.383 0.000 1.121 36 W CA -0.686 56.576 57.345 -0.138 0.000 1.209 36 W CB 1.740 31.164 29.460 -0.060 0.000 1.420 36 W HN 0.094 nan 8.180 nan 0.000 0.516 37 V N 2.001 121.831 119.914 -0.140 0.000 2.971 37 V HA 0.500 4.620 4.120 0.001 0.000 0.309 37 V C -0.808 175.287 176.094 0.002 0.000 1.130 37 V CA -1.587 60.532 62.300 -0.302 0.000 0.964 37 V CB 2.014 33.448 31.823 -0.648 0.000 1.029 37 V HN 0.432 nan 8.190 nan 0.000 0.427 38 K N 2.983 123.360 120.400 -0.039 0.000 2.345 38 K HA 0.784 5.105 4.320 0.001 0.000 0.255 38 K C -1.913 174.669 176.600 -0.030 0.000 0.934 38 K CA -0.703 55.489 56.287 -0.158 0.000 0.801 38 K CB 2.094 34.447 32.500 -0.246 0.000 1.137 38 K HN 0.561 nan 8.250 nan 0.000 0.424 39 L N 4.138 125.347 121.223 -0.024 0.000 2.343 39 L HA 0.517 4.857 4.340 0.001 0.000 0.278 39 L C -0.943 175.922 176.870 -0.008 0.000 0.996 39 L CA -0.161 54.709 54.840 0.049 0.000 0.831 39 L CB 1.390 43.553 42.059 0.173 0.000 1.232 39 L HN 0.711 nan 8.230 nan 0.000 0.413 40 R N 4.017 124.525 120.500 0.013 0.000 2.700 40 R HA 0.631 4.972 4.340 0.001 0.000 0.253 40 R C -2.390 173.936 176.300 0.043 0.000 1.091 40 R CA -1.999 54.115 56.100 0.024 0.000 1.104 40 R CB 1.006 31.327 30.300 0.036 0.000 1.202 40 R HN 0.446 nan 8.270 nan 0.000 0.532 41 P HA 0.013 nan 4.420 nan 0.000 0.264 41 P C -0.846 176.482 177.300 0.046 0.000 1.229 41 P CA 0.575 63.706 63.100 0.052 0.000 0.780 41 P CB 0.285 32.019 31.700 0.057 0.000 0.808 42 E N 1.193 121.419 120.200 0.044 0.000 3.343 42 E HA -0.377 3.973 4.350 0.001 0.000 0.281 42 E C 1.011 177.633 176.600 0.037 0.000 0.914 42 E CA 1.053 57.475 56.400 0.037 0.000 0.884 42 E CB -1.445 28.275 29.700 0.034 0.000 1.445 42 E HN 0.578 nan 8.360 nan 0.000 0.468 43 Q N 0.417 120.242 119.800 0.042 0.000 2.436 43 Q HA 0.059 4.400 4.340 0.001 0.000 0.209 43 Q C 0.770 176.801 176.000 0.053 0.000 0.965 43 Q CA 0.856 56.686 55.803 0.045 0.000 0.910 43 Q CB 0.300 29.067 28.738 0.048 0.000 0.980 43 Q HN 0.412 nan 8.270 nan 0.000 0.491 44 G N -0.316 108.516 108.800 0.054 0.000 2.650 44 G HA2 -0.169 3.791 3.960 0.001 0.000 0.686 44 G HA3 -0.169 3.791 3.960 0.001 0.000 0.686 44 G C -1.113 173.839 174.900 0.086 0.000 1.205 44 G CA -0.789 44.350 45.100 0.066 0.000 0.781 44 G HN 0.159 nan 8.290 nan 0.000 0.648 45 L N 0.761 122.047 121.223 0.104 0.000 2.367 45 L HA 0.496 4.836 4.340 0.001 0.000 0.275 45 L C 0.773 177.774 176.870 0.218 0.000 1.129 45 L CA -0.107 54.818 54.840 0.141 0.000 0.839 45 L CB 0.631 42.787 42.059 0.162 0.000 1.133 45 L HN 0.608 nan 8.230 nan 0.000 0.453 46 E N 2.372 122.703 120.200 0.219 0.000 2.212 46 E HA 0.305 4.655 4.350 0.001 0.000 0.268 46 E C -1.310 175.494 176.600 0.340 0.000 0.902 46 E CA -0.678 55.915 56.400 0.322 0.000 0.779 46 E CB 2.130 32.033 29.700 0.338 0.000 1.172 46 E HN 0.458 nan 8.360 nan 0.000 0.409 47 W N 3.828 125.263 121.300 0.225 0.000 2.351 47 W HA 0.259 4.920 4.660 0.001 0.000 0.311 47 W C 0.459 177.126 176.519 0.248 0.000 1.168 47 W CA -0.372 57.103 57.345 0.217 0.000 1.200 47 W CB 0.887 30.460 29.460 0.188 0.000 1.221 47 W HN 0.670 nan 8.180 nan 0.000 0.519 48 I N 2.949 123.616 120.570 0.162 0.000 2.628 48 I HA 0.147 4.317 4.170 0.001 0.000 0.255 48 I C 1.183 177.449 176.117 0.248 0.000 1.119 48 I CA 1.069 62.331 61.300 -0.063 0.000 1.448 48 I CB 0.102 37.855 38.000 -0.412 0.000 1.133 48 I HN 0.522 nan 8.210 nan 0.000 0.438 49 G N -0.142 108.906 108.800 0.413 0.000 2.362 49 G HA2 0.069 4.030 3.960 0.001 0.000 0.288 49 G HA3 0.069 4.030 3.960 0.001 0.000 0.288 49 G C -2.080 173.139 174.900 0.531 0.000 1.305 49 G CA -0.457 44.896 45.100 0.421 0.000 0.910 49 G HN 0.204 nan 8.290 nan 0.000 0.518 50 W N -1.124 120.402 121.300 0.378 0.000 3.038 50 W HA 0.853 5.513 4.660 0.001 0.000 0.347 50 W C -0.863 175.779 176.519 0.206 0.000 1.219 50 W CA -0.905 56.573 57.345 0.223 0.000 1.142 50 W CB 1.161 30.598 29.460 -0.038 0.000 1.484 50 W HN 0.916 nan 8.180 nan 0.000 0.586 51 I N 0.205 121.143 120.570 0.613 0.000 4.020 51 I HA 0.625 4.795 4.170 0.001 0.000 0.256 51 I C -2.439 173.978 176.117 0.501 0.000 1.058 51 I CA -1.913 59.695 61.300 0.513 0.000 1.397 51 I CB 2.386 40.576 38.000 0.316 0.000 1.298 51 I HN 0.188 nan 8.210 nan 0.000 0.416 52 P HA 0.187 nan 4.420 nan 0.000 0.533 52 P C -0.208 177.089 177.300 -0.006 0.000 1.129 52 P CA -0.142 62.973 63.100 0.025 0.000 2.482 52 P CB 0.765 32.479 31.700 0.023 0.000 1.160 53 E N 1.082 121.254 120.200 -0.048 0.000 2.502 53 E HA 0.002 4.353 4.350 0.001 0.000 0.194 53 E C 0.169 176.755 176.600 -0.025 0.000 1.062 53 E CA 0.770 57.140 56.400 -0.051 0.000 0.867 53 E CB -0.055 29.587 29.700 -0.095 0.000 0.888 53 E HN 0.170 nan 8.360 nan 0.000 0.510 54 N N -2.775 115.925 118.700 0.000 0.000 2.170 54 N HA 0.042 4.783 4.740 0.001 0.000 0.230 54 N C 0.609 176.147 175.510 0.046 0.000 1.402 54 N CA 0.339 53.402 53.050 0.022 0.000 0.830 54 N CB -0.181 38.318 38.487 0.019 0.000 1.259 54 N HN 0.057 nan 8.380 nan 0.000 0.532 55 G N 0.039 108.875 108.800 0.059 0.000 2.186 55 G HA2 -0.346 3.614 3.960 0.001 0.000 0.266 55 G HA3 -0.346 3.614 3.960 0.001 0.000 0.266 55 G C -0.564 174.377 174.900 0.068 0.000 0.982 55 G CA 0.613 45.752 45.100 0.066 0.000 0.670 55 G HN 0.561 nan 8.290 nan 0.000 0.533 56 D N 1.159 121.627 120.400 0.113 0.000 2.493 56 D HA 0.464 5.105 4.640 0.001 0.000 0.240 56 D C 1.025 177.372 176.300 0.078 0.000 1.142 56 D CA 1.608 55.696 54.000 0.148 0.000 0.872 56 D CB 0.703 41.705 40.800 0.337 0.000 1.173 56 D HN 0.490 nan 8.370 nan 0.000 0.467 57 T N -0.532 113.873 114.554 -0.248 0.000 2.906 57 T HA 0.682 5.033 4.350 0.001 0.000 0.295 57 T C -0.669 173.369 174.700 -1.103 0.000 1.075 57 T CA -1.079 60.624 62.100 -0.661 0.000 1.005 57 T CB 2.098 70.598 68.868 -0.614 0.000 1.136 57 T HN 0.312 nan 8.240 nan 0.000 0.498 58 E N 0.914 120.202 120.200 -1.520 0.000 2.313 58 E HA 0.347 4.697 4.350 0.001 0.000 0.280 58 E C -1.707 174.482 176.600 -0.686 0.000 0.898 58 E CA -0.643 55.122 56.400 -1.059 0.000 0.803 58 E CB 1.655 30.849 29.700 -0.843 0.000 1.286 58 E HN 0.759 nan 8.360 nan 0.000 0.401 59 Y N 1.307 121.486 120.300 -0.200 0.000 2.387 59 Y HA 0.358 4.908 4.550 0.001 0.000 0.330 59 Y C 0.618 176.569 175.900 0.085 0.000 1.133 59 Y CA -1.423 56.658 58.100 -0.032 0.000 1.152 59 Y CB 1.401 39.870 38.460 0.016 0.000 1.215 59 Y HN 0.171 nan 8.280 nan 0.000 0.466 60 V N 4.638 124.779 119.914 0.378 0.000 2.644 60 V HA -0.122 3.998 4.120 0.001 0.000 0.305 60 V C -1.505 174.765 176.094 0.295 0.000 1.053 60 V CA -0.554 61.961 62.300 0.358 0.000 1.186 60 V CB 0.754 32.884 31.823 0.512 0.000 0.895 60 V HN 0.720 nan 8.190 nan 0.000 0.490 61 P HA -0.160 nan 4.420 nan 0.000 0.216 61 P C 1.689 179.019 177.300 0.051 0.000 1.153 61 P CA 1.834 64.999 63.100 0.109 0.000 0.858 61 P CB -0.088 31.655 31.700 0.072 0.000 0.789 62 T N -5.188 109.350 114.554 -0.026 0.000 3.155 62 T HA -0.048 4.302 4.350 0.001 0.000 0.264 62 T C 1.160 175.654 174.700 -0.343 0.000 1.160 62 T CA 0.900 62.875 62.100 -0.209 0.000 1.075 62 T CB -1.185 67.486 68.868 -0.328 0.000 0.921 62 T HN 0.069 nan 8.240 nan 0.000 0.533 63 F N 0.385 120.366 119.950 0.052 0.000 2.746 63 F HA 0.371 4.898 4.527 0.001 0.000 0.313 63 F C 1.137 176.908 175.800 -0.049 0.000 1.095 63 F CA -1.074 56.928 58.000 0.003 0.000 1.224 63 F CB 0.386 39.392 39.000 0.010 0.000 1.060 63 F HN 0.039 nan 8.300 nan 0.000 0.584 64 Q N 0.661 120.570 119.800 0.181 0.000 2.274 64 Q HA 0.278 4.619 4.340 0.001 0.000 0.280 64 Q C 1.236 177.278 176.000 0.069 0.000 1.047 64 Q CA 1.132 57.025 55.803 0.150 0.000 0.907 64 Q CB 0.617 29.460 28.738 0.175 0.000 1.171 64 Q HN 0.540 nan 8.270 nan 0.000 0.381 65 G N 2.684 111.505 108.800 0.034 0.000 2.363 65 G HA2 -0.378 3.582 3.960 0.001 0.000 0.238 65 G HA3 -0.378 3.582 3.960 0.001 0.000 0.238 65 G C 1.049 175.934 174.900 -0.025 0.000 1.062 65 G CA 0.547 45.652 45.100 0.009 0.000 0.629 65 G HN 0.579 nan 8.290 nan 0.000 0.514 66 K N 0.789 121.182 120.400 -0.011 0.000 2.147 66 K HA 0.283 4.603 4.320 0.001 0.000 0.205 66 K C 0.705 177.244 176.600 -0.103 0.000 1.049 66 K CA 1.736 58.020 56.287 -0.006 0.000 0.936 66 K CB -0.027 32.548 32.500 0.125 0.000 0.722 66 K HN 0.657 nan 8.250 nan 0.000 0.446 67 V N 0.433 120.210 119.914 -0.229 0.000 2.686 67 V HA 0.302 4.422 4.120 0.001 0.000 0.306 67 V C -1.026 174.741 176.094 -0.546 0.000 1.065 67 V CA -0.918 61.130 62.300 -0.420 0.000 0.894 67 V CB 2.103 33.576 31.823 -0.585 0.000 1.004 67 V HN 0.036 nan 8.190 nan 0.000 0.424 68 T N 6.104 120.451 114.554 -0.345 0.000 2.791 68 T HA 0.579 4.930 4.350 0.001 0.000 0.288 68 T C -0.277 174.361 174.700 -0.103 0.000 0.999 68 T CA -0.325 61.682 62.100 -0.154 0.000 0.952 68 T CB 0.999 69.834 68.868 -0.055 0.000 0.938 68 T HN 0.476 nan 8.240 nan 0.000 0.444 69 M N 3.516 123.182 119.600 0.111 0.000 2.209 69 M HA 0.488 4.968 4.480 0.001 0.000 0.355 69 M C 0.460 176.862 176.300 0.171 0.000 1.171 69 M CA -0.510 54.873 55.300 0.139 0.000 1.069 69 M CB 1.413 34.203 32.600 0.316 0.000 1.622 69 M HN 0.744 nan 8.290 nan 0.000 0.459 70 T N -0.207 114.458 114.554 0.185 0.000 2.804 70 T HA 0.942 5.292 4.350 0.001 0.000 0.290 70 T C -1.185 173.680 174.700 0.275 0.000 1.099 70 T CA -1.021 61.197 62.100 0.198 0.000 1.011 70 T CB 2.058 71.008 68.868 0.136 0.000 1.291 70 T HN 0.771 nan 8.240 nan 0.000 0.523 71 A N 0.747 123.708 122.820 0.234 0.000 2.459 71 A HA 0.649 4.970 4.320 0.001 0.000 0.296 71 A C -1.578 176.115 177.584 0.182 0.000 1.039 71 A CA -0.687 51.471 52.037 0.201 0.000 0.698 71 A CB 1.690 20.768 19.000 0.130 0.000 1.261 71 A HN 0.855 nan 8.150 nan 0.000 0.405 72 D N 2.516 123.030 120.400 0.189 0.000 2.412 72 D HA 0.322 4.962 4.640 0.001 0.000 0.224 72 D C 1.410 177.739 176.300 0.049 0.000 1.093 72 D CA 0.474 54.559 54.000 0.142 0.000 0.850 72 D CB 1.227 42.165 40.800 0.230 0.000 1.046 72 D HN 0.521 nan 8.370 nan 0.000 0.507 73 T N 0.070 114.642 114.554 0.030 0.000 3.023 73 T HA -0.144 4.207 4.350 0.001 0.000 0.266 73 T C 1.880 176.570 174.700 -0.016 0.000 1.093 73 T CA 1.066 63.163 62.100 -0.005 0.000 1.129 73 T CB -0.220 68.646 68.868 -0.004 0.000 0.899 73 T HN 0.269 nan 8.240 nan 0.000 0.491 74 S N 2.371 118.072 115.700 0.001 0.000 2.400 74 S HA -0.123 4.348 4.470 0.001 0.000 0.232 74 S C 1.871 176.460 174.600 -0.018 0.000 1.025 74 S CA 1.469 59.666 58.200 -0.005 0.000 0.993 74 S CB -0.687 62.517 63.200 0.007 0.000 0.808 74 S HN 0.807 nan 8.310 nan 0.000 0.478 75 S N -0.675 115.014 115.700 -0.018 0.000 2.952 75 S HA 0.334 4.805 4.470 0.001 0.000 0.251 75 S C 0.188 174.744 174.600 -0.074 0.000 1.021 75 S CA 0.074 58.255 58.200 -0.032 0.000 1.067 75 S CB -0.889 62.313 63.200 0.003 0.000 1.002 75 S HN 0.496 nan 8.310 nan 0.000 0.574 76 N N 0.943 119.587 118.700 -0.092 0.000 2.716 76 N HA -0.146 4.594 4.740 0.001 0.000 0.250 76 N C -1.015 174.383 175.510 -0.187 0.000 1.033 76 N CA 1.452 54.407 53.050 -0.158 0.000 0.727 76 N CB -1.290 37.072 38.487 -0.208 0.000 0.950 76 N HN 0.622 nan 8.380 nan 0.000 0.541 77 T N -0.378 114.079 114.554 -0.161 0.000 2.893 77 T HA 0.797 5.147 4.350 0.001 0.000 0.293 77 T C -0.304 174.214 174.700 -0.302 0.000 1.027 77 T CA -0.010 61.928 62.100 -0.270 0.000 0.988 77 T CB 1.817 70.478 68.868 -0.347 0.000 1.043 77 T HN 0.343 nan 8.240 nan 0.000 0.461 78 A N 2.424 125.062 122.820 -0.304 0.000 2.330 78 A HA 0.913 5.234 4.320 0.001 0.000 0.329 78 A C -1.683 175.805 177.584 -0.159 0.000 1.135 78 A CA -0.649 51.328 52.037 -0.100 0.000 0.817 78 A CB 0.926 19.975 19.000 0.080 0.000 1.269 78 A HN 0.841 nan 8.150 nan 0.000 0.469 79 Y N -0.640 119.834 120.300 0.290 0.000 2.524 79 Y HA 0.584 5.134 4.550 0.001 0.000 0.347 79 Y C -0.701 175.141 175.900 -0.096 0.000 1.005 79 Y CA -0.705 57.464 58.100 0.116 0.000 1.025 79 Y CB 2.495 40.968 38.460 0.022 0.000 1.275 79 Y HN 0.627 nan 8.280 nan 0.000 0.460 80 L N 3.241 124.278 121.223 -0.310 0.000 2.406 80 L HA 0.479 4.820 4.340 0.001 0.000 0.270 80 L C -1.104 175.483 176.870 -0.471 0.000 0.982 80 L CA -0.243 54.160 54.840 -0.728 0.000 0.843 80 L CB 1.595 42.575 42.059 -1.798 0.000 1.225 80 L HN 0.683 nan 8.230 nan 0.000 0.412 81 Q N 3.868 123.467 119.800 -0.336 0.000 2.214 81 Q HA 0.867 5.207 4.340 0.001 0.000 0.251 81 Q C -1.664 174.160 176.000 -0.294 0.000 0.936 81 Q CA -0.708 54.935 55.803 -0.267 0.000 0.894 81 Q CB 1.581 30.211 28.738 -0.181 0.000 1.252 81 Q HN 0.773 nan 8.270 nan 0.000 0.448 82 L N 0.357 121.575 121.223 -0.008 0.000 2.789 82 L HA 0.397 4.737 4.340 0.001 0.000 0.258 82 L C -0.631 176.253 176.870 0.023 0.000 0.966 82 L CA -0.693 54.152 54.840 0.008 0.000 0.916 82 L CB 2.283 44.341 42.059 -0.000 0.000 1.475 82 L HN 0.831 nan 8.230 nan 0.000 0.418 83 T N -3.586 110.992 114.554 0.039 0.000 2.742 83 T HA 0.449 4.799 4.350 0.001 0.000 0.282 83 T C 0.715 175.451 174.700 0.061 0.000 1.025 83 T CA -0.001 62.124 62.100 0.042 0.000 1.020 83 T CB 1.515 70.404 68.868 0.035 0.000 1.317 83 T HN 0.411 nan 8.240 nan 0.000 0.538 84 S N 0.372 116.107 115.700 0.057 0.000 2.353 84 S HA -0.127 4.343 4.470 0.001 0.000 0.222 84 S C 1.826 176.476 174.600 0.083 0.000 1.035 84 S CA 1.700 59.942 58.200 0.070 0.000 1.025 84 S CB -0.830 62.404 63.200 0.057 0.000 0.902 84 S HN 0.857 nan 8.310 nan 0.000 0.440 85 E N 1.186 121.429 120.200 0.072 0.000 2.277 85 E HA -0.220 4.130 4.350 0.001 0.000 0.216 85 E C 1.139 177.818 176.600 0.132 0.000 1.068 85 E CA 1.682 58.132 56.400 0.083 0.000 0.866 85 E CB -0.320 29.417 29.700 0.062 0.000 0.749 85 E HN 0.439 nan 8.360 nan 0.000 0.465 86 D N -0.957 119.532 120.400 0.149 0.000 2.349 86 D HA -0.009 4.632 4.640 0.001 0.000 0.215 86 D C -0.025 176.446 176.300 0.286 0.000 1.016 86 D CA 0.354 54.495 54.000 0.235 0.000 0.870 86 D CB -0.088 40.810 40.800 0.163 0.000 0.917 86 D HN 0.023 nan 8.370 nan 0.000 0.524 87 T N 1.422 116.092 114.554 0.194 0.000 2.784 87 T HA 0.447 4.798 4.350 0.001 0.000 0.291 87 T C 0.165 174.962 174.700 0.161 0.000 0.942 87 T CA 0.109 62.319 62.100 0.184 0.000 1.161 87 T CB 0.475 69.425 68.868 0.136 0.000 0.885 87 T HN 0.159 nan 8.240 nan 0.000 0.534 88 A N 3.476 126.404 122.820 0.179 0.000 2.483 88 A HA 0.661 4.981 4.320 0.001 0.000 0.294 88 A C -1.398 176.189 177.584 0.005 0.000 1.077 88 A CA -0.748 51.286 52.037 -0.004 0.000 0.633 88 A CB 0.898 19.719 19.000 -0.299 0.000 1.318 88 A HN 0.531 nan 8.150 nan 0.000 0.455 89 V N 0.870 120.716 119.914 -0.113 0.000 2.370 89 V HA 0.476 4.596 4.120 0.001 0.000 0.283 89 V C -1.317 174.635 176.094 -0.237 0.000 1.023 89 V CA -0.223 62.014 62.300 -0.104 0.000 0.857 89 V CB 0.677 32.433 31.823 -0.112 0.000 0.985 89 V HN 0.639 nan 8.190 nan 0.000 0.443 90 Y N 4.222 124.469 120.300 -0.089 0.000 2.328 90 Y HA 0.581 5.132 4.550 0.001 0.000 0.337 90 Y C -0.318 175.598 175.900 0.026 0.000 1.008 90 Y CA -0.498 57.626 58.100 0.041 0.000 1.129 90 Y CB 1.130 39.624 38.460 0.056 0.000 1.185 90 Y HN 0.532 nan 8.280 nan 0.000 0.476 91 Y N 2.036 122.503 120.300 0.279 0.000 2.377 91 Y HA 0.486 5.037 4.550 0.001 0.000 0.339 91 Y C 0.187 175.996 175.900 -0.153 0.000 1.011 91 Y CA -1.253 56.932 58.100 0.141 0.000 1.093 91 Y CB 1.283 39.879 38.460 0.226 0.000 1.201 91 Y HN 0.720 nan 8.280 nan 0.000 0.455 92 c N 2.452 120.820 118.600 -0.386 0.000 2.370 92 c HA 0.659 5.230 4.570 0.001 0.000 0.354 92 c C -0.272 173.387 174.090 -0.718 0.000 1.218 92 c CA -0.696 55.022 56.329 -1.018 0.000 2.154 92 c CB 0.662 42.296 42.510 -1.461 0.000 2.391 92 c HN 0.969 nan 8.230 nan 0.000 0.540 93 N N 1.778 120.003 118.700 -0.792 0.000 2.571 93 N HA 0.407 5.147 4.740 0.001 0.000 0.286 93 N C -0.621 174.690 175.510 -0.331 0.000 1.138 93 N CA -0.121 52.420 53.050 -0.849 0.000 0.859 93 N CB 1.853 39.262 38.487 -1.796 0.000 1.414 93 N HN 1.125 nan 8.380 nan 0.000 0.529 94 A N 2.531 125.219 122.820 -0.221 0.000 2.500 94 A HA 0.479 4.800 4.320 0.001 0.000 0.285 94 A C 0.566 178.183 177.584 0.056 0.000 1.183 94 A CA 0.282 52.270 52.037 -0.081 0.000 0.851 94 A CB -0.452 18.366 19.000 -0.303 0.000 1.091 94 A HN 0.640 nan 8.150 nan 0.000 0.521 95 G N 0.202 109.223 108.800 0.369 0.000 2.571 95 G HA2 0.627 4.588 3.960 0.001 0.000 0.304 95 G HA3 0.627 4.588 3.960 0.001 0.000 0.304 95 G C -1.364 173.888 174.900 0.586 0.000 1.314 95 G CA -0.448 44.942 45.100 0.483 0.000 0.975 95 G HN 1.294 nan 8.290 nan 0.000 0.485 96 V N 1.519 121.684 119.914 0.418 0.000 3.204 96 V HA 0.529 4.649 4.120 0.001 0.000 0.298 96 V C -1.597 174.585 176.094 0.148 0.000 1.328 96 V CA -0.894 61.584 62.300 0.296 0.000 1.035 96 V CB 2.305 34.228 31.823 0.167 0.000 1.095 96 V HN 0.631 nan 8.190 nan 0.000 0.442 97 I N 3.696 124.322 120.570 0.094 0.000 2.354 97 I HA 0.343 4.514 4.170 0.001 0.000 0.286 97 I C 0.700 176.828 176.117 0.017 0.000 1.007 97 I CA -0.228 61.094 61.300 0.036 0.000 1.167 97 I CB 1.407 39.411 38.000 0.006 0.000 1.320 97 I HN 0.845 nan 8.210 nan 0.000 0.458 98 T N 3.756 118.310 114.554 -0.000 0.000 2.946 98 T HA 0.080 4.430 4.350 0.001 0.000 0.311 98 T C 1.125 175.817 174.700 -0.013 0.000 1.063 98 T CA -0.407 61.682 62.100 -0.018 0.000 1.139 98 T CB 0.813 69.668 68.868 -0.022 0.000 0.994 98 T HN 0.443 nan 8.240 nan 0.000 0.547 99 M N 2.065 121.654 119.600 -0.017 0.000 2.696 99 M HA 0.102 4.582 4.480 0.001 0.000 0.220 99 M C 0.480 176.772 176.300 -0.013 0.000 1.133 99 M CA 0.222 55.514 55.300 -0.013 0.000 1.016 99 M CB -0.950 31.642 32.600 -0.012 0.000 1.740 99 M HN 0.780 nan 8.290 nan 0.000 0.502 100 M N 1.460 121.055 119.600 -0.008 0.000 3.880 100 M HA -0.258 4.222 4.480 0.001 0.000 0.219 100 M C -0.954 175.118 176.300 -0.381 0.000 1.512 100 M CA 1.174 56.353 55.300 -0.201 0.000 1.046 100 M CB -0.595 31.865 32.600 -0.233 0.000 1.416 100 M HN 0.151 nan 8.290 nan 0.000 0.269 101 D N 2.567 122.674 120.400 -0.489 0.000 2.575 101 D HA 0.679 5.320 4.640 0.001 0.000 0.236 101 D C -1.416 174.591 176.300 -0.488 0.000 1.075 101 D CA -0.192 53.578 54.000 -0.382 0.000 0.860 101 D CB 1.155 41.936 40.800 -0.032 0.000 1.475 101 D HN 0.323 nan 8.370 nan 0.000 0.474 102 Y N -0.155 120.020 120.300 -0.208 0.000 2.462 102 Y HA 0.596 5.147 4.550 0.001 0.000 0.346 102 Y C -0.695 175.164 175.900 -0.069 0.000 0.976 102 Y CA -0.976 57.040 58.100 -0.141 0.000 1.044 102 Y CB 1.584 39.828 38.460 -0.360 0.000 1.230 102 Y HN 0.265 nan 8.280 nan 0.000 0.455 103 W N 0.953 122.290 121.300 0.062 0.000 2.702 103 W HA 0.665 5.325 4.660 0.001 0.000 0.331 103 W C 0.331 176.888 176.519 0.063 0.000 1.049 103 W CA -1.035 56.329 57.345 0.031 0.000 1.230 103 W CB 1.887 31.336 29.460 -0.018 0.000 1.408 103 W HN 0.728 nan 8.180 nan 0.000 0.492 104 G N 2.095 111.028 108.800 0.222 0.000 2.594 104 G HA2 0.129 4.089 3.960 0.001 0.000 0.243 104 G HA3 0.129 4.089 3.960 0.001 0.000 0.243 104 G C 0.736 175.820 174.900 0.306 0.000 1.229 104 G CA -0.390 44.815 45.100 0.175 0.000 0.843 104 G HN 0.575 nan 8.290 nan 0.000 0.578 105 Q N 0.515 120.424 119.800 0.183 0.000 2.472 105 Q HA 0.202 4.543 4.340 0.001 0.000 0.208 105 Q C 0.800 176.862 176.000 0.103 0.000 0.958 105 Q CA 0.926 56.836 55.803 0.178 0.000 0.932 105 Q CB -0.270 28.525 28.738 0.095 0.000 1.007 105 Q HN 1.780 nan 8.270 nan 0.000 0.508 106 G N 0.367 109.149 108.800 -0.030 0.000 2.788 106 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 106 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 106 G C -0.897 173.888 174.900 -0.193 0.000 1.147 106 G CA -0.271 44.569 45.100 -0.433 0.000 0.755 106 G HN 0.172 nan 8.290 nan 0.000 0.634 107 T N 1.668 116.143 114.554 -0.132 0.000 2.809 107 T HA 0.608 4.959 4.350 0.001 0.000 0.296 107 T C 0.665 175.374 174.700 0.016 0.000 1.015 107 T CA 0.384 62.474 62.100 -0.017 0.000 0.954 107 T CB 1.435 70.339 68.868 0.061 0.000 0.950 107 T HN 1.283 nan 8.240 nan 0.000 0.450 108 T N 2.700 117.248 114.554 -0.009 0.000 2.832 108 T HA 0.521 4.871 4.350 0.001 0.000 0.296 108 T C -0.297 174.436 174.700 0.056 0.000 0.968 108 T CA -0.392 61.726 62.100 0.030 0.000 1.107 108 T CB 0.200 69.061 68.868 -0.011 0.000 0.916 108 T HN 0.301 nan 8.240 nan 0.000 0.517 109 V N 4.980 124.971 119.914 0.128 0.000 2.540 109 V HA 0.527 4.647 4.120 0.001 0.000 0.302 109 V C 0.081 176.239 176.094 0.106 0.000 1.035 109 V CA -0.845 61.510 62.300 0.092 0.000 0.873 109 V CB 2.282 34.148 31.823 0.071 0.000 0.992 109 V HN 1.079 nan 8.190 nan 0.000 0.428 110 T N 2.564 117.157 114.554 0.066 0.000 2.833 110 T HA 0.337 4.688 4.350 0.001 0.000 0.297 110 T C 0.023 174.788 174.700 0.109 0.000 1.015 110 T CA -0.392 61.763 62.100 0.092 0.000 0.963 110 T CB 1.049 69.949 68.868 0.052 0.000 0.955 110 T HN 0.660 nan 8.240 nan 0.000 0.449 111 T N 2.990 117.614 114.554 0.117 0.000 2.869 111 T HA 0.503 4.854 4.350 0.001 0.000 0.295 111 T C 0.954 175.735 174.700 0.136 0.000 0.987 111 T CA -0.392 61.771 62.100 0.106 0.000 1.109 111 T CB 0.889 69.807 68.868 0.084 0.000 0.932 111 T HN 0.782 nan 8.240 nan 0.000 0.518 112 S N 1.060 116.837 115.700 0.128 0.000 5.707 112 S HA 0.301 4.772 4.470 0.001 0.000 0.128 112 S C 0.819 175.469 174.600 0.083 0.000 1.212 112 S CA 0.523 58.819 58.200 0.159 0.000 1.212 112 S CB -0.255 63.127 63.200 0.305 0.000 2.049 112 S HN 1.615 nan 8.310 nan 0.000 0.680 113 S N 0.820 116.574 115.700 0.090 0.000 3.315 113 S HA -0.030 4.441 4.470 0.001 0.000 0.283 113 S C 0.321 174.922 174.600 0.002 0.000 1.279 113 S CA 1.059 59.286 58.200 0.045 0.000 0.984 113 S CB -2.546 60.666 63.200 0.020 0.000 1.184 113 S HN 2.052 nan 8.310 nan 0.000 0.653 114 A N 1.021 123.832 122.820 -0.016 0.000 2.240 114 A HA 0.762 5.083 4.320 0.001 0.000 0.292 114 A C 0.272 177.845 177.584 -0.018 0.000 1.121 114 A CA -0.501 51.421 52.037 -0.192 0.000 0.851 114 A CB 0.563 19.120 19.000 -0.738 0.000 1.167 114 A HN 0.590 nan 8.150 nan 0.000 0.503 115 K N 0.333 120.695 120.400 -0.062 0.000 2.292 115 K HA 0.410 4.731 4.320 0.001 0.000 0.257 115 K C -0.920 175.802 176.600 0.204 0.000 0.940 115 K CA -0.336 55.995 56.287 0.075 0.000 0.811 115 K CB 1.727 34.237 32.500 0.017 0.000 1.120 115 K HN 0.665 nan 8.250 nan 0.000 0.428 116 T N 2.449 117.150 114.554 0.245 0.000 2.871 116 T HA 0.042 4.393 4.350 0.001 0.000 0.296 116 T C -0.177 174.675 174.700 0.254 0.000 0.998 116 T CA 0.429 62.712 62.100 0.306 0.000 1.162 116 T CB 0.160 69.161 68.868 0.222 0.000 0.947 116 T HN 0.426 nan 8.240 nan 0.000 0.536 117 T N 6.969 121.706 114.554 0.304 0.000 2.881 117 T HA 0.441 4.792 4.350 0.001 0.000 0.291 117 T C -2.583 172.212 174.700 0.158 0.000 0.990 117 T CA -1.329 60.889 62.100 0.197 0.000 0.976 117 T CB 1.837 70.795 68.868 0.150 0.000 0.970 117 T HN 0.310 nan 8.240 nan 0.000 0.438 118 P HA 0.319 nan 4.420 nan 0.000 0.278 118 P C -2.685 174.605 177.300 -0.017 0.000 1.238 118 P CA -1.726 61.399 63.100 0.041 0.000 0.794 118 P CB 0.018 31.775 31.700 0.095 0.000 0.955 119 P HA 0.133 nan 4.420 nan 0.000 0.277 119 P C -0.651 176.585 177.300 -0.105 0.000 1.240 119 P CA -0.191 62.872 63.100 -0.061 0.000 0.798 119 P CB 0.605 32.181 31.700 -0.206 0.000 0.979 120 S N 0.535 116.152 115.700 -0.139 0.000 2.442 120 S HA 0.367 4.838 4.470 0.001 0.000 0.297 120 S C 0.051 174.307 174.600 -0.574 0.000 1.131 120 S CA -0.724 57.263 58.200 -0.355 0.000 1.092 120 S CB 0.908 63.880 63.200 -0.381 0.000 0.998 120 S HN 0.224 nan 8.310 nan 0.000 0.478 121 V N 4.337 123.925 119.914 -0.543 0.000 2.347 121 V HA 0.355 4.475 4.120 0.001 0.000 0.280 121 V C -1.327 174.513 176.094 -0.422 0.000 1.021 121 V CA -0.580 61.475 62.300 -0.407 0.000 0.847 121 V CB -0.043 31.641 31.823 -0.231 0.000 0.990 121 V HN 0.795 nan 8.190 nan 0.000 0.444 122 Y N 6.614 126.927 120.300 0.022 0.000 2.335 122 Y HA 0.517 5.067 4.550 0.001 0.000 0.338 122 Y C -2.039 173.890 175.900 0.049 0.000 0.977 122 Y CA -3.370 54.751 58.100 0.035 0.000 1.114 122 Y CB 1.512 39.996 38.460 0.040 0.000 1.182 122 Y HN 0.434 nan 8.280 nan 0.000 0.463 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C -0.867 176.531 177.300 0.163 0.000 1.218 123 P CA -0.062 63.137 63.100 0.166 0.000 0.780 123 P CB 1.446 33.237 31.700 0.153 0.000 0.901 124 L N 2.141 123.452 121.223 0.148 0.000 2.345 124 L HA 0.636 4.976 4.340 0.001 0.000 0.274 124 L C 0.080 176.976 176.870 0.043 0.000 0.999 124 L CA -0.594 54.307 54.840 0.102 0.000 0.849 124 L CB 1.488 43.610 42.059 0.106 0.000 1.220 124 L HN 0.402 nan 8.230 nan 0.000 0.422 125 A N 4.884 127.739 122.820 0.059 0.000 2.371 125 A HA 0.922 5.242 4.320 0.001 0.000 0.311 125 A C -2.286 175.348 177.584 0.082 0.000 1.068 125 A CA -1.322 50.749 52.037 0.058 0.000 0.744 125 A CB 0.943 20.066 19.000 0.205 0.000 1.239 125 A HN 0.462 nan 8.150 nan 0.000 0.435 138 V N 1.182 121.091 119.914 -0.010 0.000 2.841 138 V HA 0.735 4.856 4.120 0.001 0.000 0.310 138 V C -0.878 175.144 176.094 -0.121 0.000 1.090 138 V CA -0.043 62.236 62.300 -0.034 0.000 0.930 138 V CB 2.584 34.419 31.823 0.019 0.000 1.014 138 V HN 0.931 nan 8.190 nan 0.000 0.425 139 T N 7.649 122.129 114.554 -0.123 0.000 2.749 139 T HA 0.652 5.002 4.350 0.001 0.000 0.287 139 T C -0.557 174.005 174.700 -0.231 0.000 0.970 139 T CA -0.094 61.908 62.100 -0.163 0.000 0.980 139 T CB 0.456 69.278 68.868 -0.075 0.000 0.924 139 T HN 0.507 nan 8.240 nan 0.000 0.456 140 L N 2.276 123.290 121.223 -0.349 0.000 2.342 140 L HA 0.937 5.278 4.340 0.001 0.000 0.271 140 L C 0.593 177.319 176.870 -0.241 0.000 1.008 140 L CA -1.023 53.603 54.840 -0.358 0.000 0.818 140 L CB 2.010 43.716 42.059 -0.588 0.000 1.296 140 L HN 0.708 nan 8.230 nan 0.000 0.427 141 G N -0.029 108.769 108.800 -0.003 0.000 2.680 141 G HA2 0.617 4.578 3.960 0.001 0.000 0.290 141 G HA3 0.617 4.578 3.960 0.001 0.000 0.290 141 G C -1.836 173.312 174.900 0.413 0.000 1.355 141 G CA -0.443 44.800 45.100 0.239 0.000 0.903 141 G HN 0.602 nan 8.290 nan 0.000 0.474 142 c N 0.018 118.896 118.600 0.463 0.000 2.379 142 c HA 0.641 5.212 4.570 0.001 0.000 0.323 142 c C -0.113 174.087 174.090 0.183 0.000 1.262 142 c CA -0.534 55.927 56.329 0.221 0.000 1.581 142 c CB 0.465 42.967 42.510 -0.012 0.000 2.221 142 c HN 0.692 nan 8.230 nan 0.000 0.497 143 L N 4.759 126.086 121.223 0.173 0.000 2.289 143 L HA 0.722 5.063 4.340 0.001 0.000 0.285 143 L C -0.605 176.340 176.870 0.125 0.000 1.049 143 L CA 0.313 55.264 54.840 0.185 0.000 0.804 143 L CB 1.167 43.378 42.059 0.253 0.000 1.195 143 L HN 0.504 nan 8.230 nan 0.000 0.428 144 V N 5.854 125.839 119.914 0.120 0.000 2.380 144 V HA 0.487 4.608 4.120 0.001 0.000 0.286 144 V C -0.304 175.921 176.094 0.218 0.000 1.015 144 V CA -0.712 61.625 62.300 0.061 0.000 0.834 144 V CB 1.222 33.025 31.823 -0.033 0.000 1.009 144 V HN 0.771 nan 8.190 nan 0.000 0.428 145 K N 3.005 123.517 120.400 0.186 0.000 2.375 145 K HA 0.664 4.985 4.320 0.001 0.000 0.249 145 K C 0.513 177.241 176.600 0.212 0.000 0.942 145 K CA 0.076 56.502 56.287 0.232 0.000 0.806 145 K CB 1.996 34.651 32.500 0.259 0.000 1.227 145 K HN 0.976 nan 8.250 nan 0.000 0.430 146 G N 3.304 112.195 108.800 0.153 0.000 2.324 146 G HA2 -0.258 3.703 3.960 0.001 0.000 0.292 146 G HA3 -0.258 3.703 3.960 0.001 0.000 0.292 146 G C -1.011 173.970 174.900 0.135 0.000 1.079 146 G CA 0.843 45.998 45.100 0.093 0.000 1.026 146 G HN 0.627 nan 8.290 nan 0.000 0.506 147 Y N -1.825 118.511 120.300 0.059 0.000 2.462 147 Y HA 0.857 5.408 4.550 0.001 0.000 0.346 147 Y C -0.715 175.332 175.900 0.245 0.000 0.976 147 Y CA -3.191 54.899 58.100 -0.016 0.000 1.044 147 Y CB 1.493 39.761 38.460 -0.320 0.000 1.230 147 Y HN 0.254 nan 8.280 nan 0.000 0.455 148 F N 5.484 125.531 119.950 0.162 0.000 2.588 148 F HA 0.766 5.293 4.527 0.001 0.000 0.310 148 F C -2.632 173.398 175.800 0.384 0.000 1.082 148 F CA -2.417 55.746 58.000 0.271 0.000 0.929 148 F CB 2.692 41.783 39.000 0.152 0.000 1.254 148 F HN 0.432 nan 8.300 nan 0.000 0.455 149 P HA 0.235 nan 4.420 nan 0.000 0.341 149 P C -1.005 176.217 177.300 -0.130 0.000 1.297 149 P CA -0.190 62.497 63.100 -0.688 0.000 0.761 149 P CB 1.060 32.340 31.700 -0.699 0.000 1.574 150 E N -0.362 119.627 120.200 -0.351 0.000 2.314 150 E HA 0.369 4.720 4.350 0.001 0.000 0.262 150 E C -1.873 174.668 176.600 -0.098 0.000 1.093 150 E CA -1.281 54.987 56.400 -0.218 0.000 0.908 150 E CB 0.089 29.524 29.700 -0.442 0.000 1.091 150 E HN 0.401 nan 8.360 nan 0.000 0.425 151 P HA 0.262 nan 4.420 nan 0.000 0.292 151 P C -0.846 176.459 177.300 0.008 0.000 1.304 151 P CA -0.617 62.467 63.100 -0.027 0.000 0.848 151 P CB 0.874 32.541 31.700 -0.056 0.000 1.260 152 V N -3.317 116.529 119.914 -0.114 0.000 2.732 152 V HA 0.852 4.972 4.120 0.001 0.000 0.310 152 V C -0.196 175.817 176.094 -0.134 0.000 1.053 152 V CA -0.658 61.519 62.300 -0.205 0.000 0.957 152 V CB 1.040 32.562 31.823 -0.501 0.000 1.018 152 V HN 0.739 nan 8.190 nan 0.000 0.452 153 T N 0.580 115.059 114.554 -0.125 0.000 2.786 153 T HA 0.771 5.122 4.350 0.001 0.000 0.283 153 T C -0.345 174.277 174.700 -0.131 0.000 0.992 153 T CA -0.538 61.502 62.100 -0.101 0.000 0.954 153 T CB 1.061 69.881 68.868 -0.080 0.000 0.934 153 T HN 0.704 nan 8.240 nan 0.000 0.440 163 S N -0.856 114.866 115.700 0.037 0.000 3.364 163 S HA -0.215 4.256 4.470 0.001 0.000 0.361 163 S C 1.382 175.996 174.600 0.024 0.000 1.107 163 S CA 1.886 60.092 58.200 0.011 0.000 1.029 163 S CB -1.327 61.877 63.200 0.007 0.000 0.912 163 S HN 1.099 nan 8.310 nan 0.000 0.513 164 G N -0.512 108.318 108.800 0.050 0.000 2.541 164 G HA2 -0.259 3.702 3.960 0.001 0.000 0.201 164 G HA3 -0.259 3.702 3.960 0.001 0.000 0.201 164 G C 0.816 175.747 174.900 0.051 0.000 1.026 164 G CA 0.342 45.470 45.100 0.046 0.000 0.687 164 G HN 0.845 nan 8.290 nan 0.000 0.492 165 S N -0.308 115.423 115.700 0.050 0.000 2.462 165 S HA 0.057 4.527 4.470 0.001 0.000 0.243 165 S C 0.626 175.251 174.600 0.042 0.000 1.003 165 S CA 1.440 59.664 58.200 0.041 0.000 0.970 165 S CB 0.029 63.255 63.200 0.043 0.000 0.762 165 S HN 0.711 nan 8.310 nan 0.000 0.510 166 L N 1.377 122.639 121.223 0.065 0.000 2.401 166 L HA 0.443 4.783 4.340 0.001 0.000 0.263 166 L C 0.450 177.355 176.870 0.058 0.000 1.004 166 L CA -0.034 54.835 54.840 0.049 0.000 0.881 166 L CB 1.070 43.169 42.059 0.068 0.000 1.219 166 L HN 0.036 nan 8.230 nan 0.000 0.441 167 S N 0.256 115.963 115.700 0.010 0.000 2.691 167 S HA 0.180 4.650 4.470 0.001 0.000 0.258 167 S C 0.665 175.235 174.600 -0.050 0.000 1.078 167 S CA 0.315 58.520 58.200 0.009 0.000 1.000 167 S CB 0.053 63.263 63.200 0.016 0.000 0.942 167 S HN 0.551 nan 8.310 nan 0.000 0.521 168 S N 1.337 116.998 115.700 -0.064 0.000 2.523 168 S HA 0.589 5.060 4.470 0.001 0.000 0.275 168 S C 0.625 175.135 174.600 -0.150 0.000 1.281 168 S CA 0.571 58.713 58.200 -0.097 0.000 1.050 168 S CB -0.024 63.134 63.200 -0.069 0.000 0.937 168 S HN 1.777 nan 8.310 nan 0.000 0.492 172 H N 1.478 120.465 119.070 -0.138 0.000 2.953 172 H HA 0.494 5.051 4.556 0.001 0.000 0.290 172 H C -0.526 174.574 175.328 -0.380 0.000 1.113 172 H CA -0.415 55.443 56.048 -0.317 0.000 1.454 172 H CB 1.617 31.143 29.762 -0.394 0.000 1.525 172 H HN 0.603 nan 8.280 nan 0.000 0.505 173 T N 4.499 118.968 114.554 -0.141 0.000 2.733 173 T HA 0.199 4.550 4.350 0.001 0.000 0.294 173 T C -0.104 174.487 174.700 -0.182 0.000 0.956 173 T CA -0.473 61.592 62.100 -0.058 0.000 0.987 173 T CB -0.039 68.870 68.868 0.068 0.000 0.920 173 T HN 0.204 nan 8.240 nan 0.000 0.470 174 F N 3.802 123.818 119.950 0.110 0.000 2.375 174 F HA 0.417 4.944 4.527 0.001 0.000 0.333 174 F C -1.797 174.054 175.800 0.085 0.000 1.104 174 F CA -2.788 55.260 58.000 0.080 0.000 1.149 174 F CB -0.077 38.964 39.000 0.068 0.000 1.190 174 F HN 0.321 nan 8.300 nan 0.000 0.533 175 P HA 0.160 nan 4.420 nan 0.000 0.269 175 P C -0.817 176.600 177.300 0.195 0.000 1.209 175 P CA -0.372 62.830 63.100 0.169 0.000 0.776 175 P CB 0.470 32.251 31.700 0.134 0.000 0.876 176 A N 2.746 125.678 122.820 0.186 0.000 2.531 176 A HA 0.338 4.658 4.320 0.001 0.000 0.236 176 A C 0.301 178.031 177.584 0.243 0.000 1.062 176 A CA -0.052 52.130 52.037 0.242 0.000 0.760 176 A CB -0.488 18.643 19.000 0.218 0.000 0.995 176 A HN 0.469 nan 8.150 nan 0.000 0.501 177 V N 1.393 121.431 119.914 0.207 0.000 2.483 177 V HA 0.647 4.767 4.120 0.001 0.000 0.295 177 V C -0.231 175.904 176.094 0.068 0.000 1.035 177 V CA -1.019 61.362 62.300 0.135 0.000 0.896 177 V CB 1.230 33.098 31.823 0.074 0.000 0.986 177 V HN 0.840 nan 8.190 nan 0.000 0.447 178 L N 4.266 125.469 121.223 -0.033 0.000 2.283 178 L HA 0.549 4.890 4.340 0.001 0.000 0.287 178 L C -0.094 176.670 176.870 -0.175 0.000 1.073 178 L CA 0.608 55.269 54.840 -0.297 0.000 0.822 178 L CB 0.600 42.452 42.059 -0.345 0.000 1.186 178 L HN 1.011 nan 8.230 nan 0.000 0.436 179 Q N 3.815 123.513 119.800 -0.171 0.000 2.347 179 Q HA 0.607 4.948 4.340 0.001 0.000 0.271 179 Q C -0.450 175.479 176.000 -0.118 0.000 1.064 179 Q CA -0.468 55.269 55.803 -0.110 0.000 0.800 179 Q CB 1.607 30.308 28.738 -0.060 0.000 1.304 179 Q HN 0.903 nan 8.270 nan 0.000 0.438 184 L N -0.240 120.835 121.223 -0.247 0.000 2.235 184 L HA 0.575 4.915 4.340 0.001 0.000 0.260 184 L C -0.967 175.650 176.870 -0.423 0.000 1.025 184 L CA -1.043 53.671 54.840 -0.210 0.000 0.836 184 L CB 1.398 43.392 42.059 -0.108 0.000 1.395 184 L HN -0.223 nan 8.230 nan 0.000 0.443 185 Y N -0.820 119.293 120.300 -0.312 0.000 2.468 185 Y HA 0.568 5.118 4.550 0.001 0.000 0.342 185 Y C -0.183 175.445 175.900 -0.454 0.000 1.021 185 Y CA -0.568 57.207 58.100 -0.543 0.000 1.079 185 Y CB 2.421 40.162 38.460 -1.199 0.000 1.226 185 Y HN 0.305 nan 8.280 nan 0.000 0.460 186 T N 4.763 119.337 114.554 0.034 0.000 2.952 186 T HA 0.680 5.031 4.350 0.001 0.000 0.305 186 T C -1.496 173.353 174.700 0.248 0.000 1.064 186 T CA -0.645 61.562 62.100 0.178 0.000 1.008 186 T CB 1.102 70.040 68.868 0.117 0.000 1.078 186 T HN 0.470 nan 8.240 nan 0.000 0.459 187 L N -0.050 121.363 121.223 0.318 0.000 2.397 187 L HA 1.048 5.389 4.340 0.001 0.000 0.251 187 L C -0.540 176.467 176.870 0.227 0.000 1.064 187 L CA -0.832 54.165 54.840 0.260 0.000 0.859 187 L CB 1.615 43.841 42.059 0.279 0.000 1.468 187 L HN 0.525 nan 8.230 nan 0.000 0.411 188 S N -0.619 115.231 115.700 0.251 0.000 2.632 188 S HA 0.870 5.340 4.470 0.001 0.000 0.289 188 S C -1.341 173.515 174.600 0.426 0.000 1.115 188 S CA -0.344 58.014 58.200 0.264 0.000 0.889 188 S CB 1.601 64.896 63.200 0.159 0.000 1.116 188 S HN 1.033 nan 8.310 nan 0.000 0.486 189 S N 1.428 117.376 115.700 0.414 0.000 2.575 189 S HA 0.659 5.129 4.470 0.001 0.000 0.278 189 S C -0.856 174.059 174.600 0.525 0.000 1.139 189 S CA -0.520 57.976 58.200 0.494 0.000 0.954 189 S CB 1.069 64.539 63.200 0.450 0.000 1.054 189 S HN 0.858 nan 8.310 nan 0.000 0.483 190 S N 2.895 118.830 115.700 0.392 0.000 2.593 190 S HA 0.839 5.309 4.470 0.001 0.000 0.297 190 S C -0.744 173.714 174.600 -0.237 0.000 1.112 190 S CA -0.722 57.552 58.200 0.123 0.000 1.043 190 S CB 1.617 64.938 63.200 0.201 0.000 1.054 190 S HN 1.151 nan 8.310 nan 0.000 0.516 191 V N 2.275 121.834 119.914 -0.593 0.000 2.524 191 V HA 0.530 4.651 4.120 0.001 0.000 0.297 191 V C -0.692 175.113 176.094 -0.481 0.000 1.035 191 V CA -0.204 61.662 62.300 -0.724 0.000 0.867 191 V CB 1.726 32.739 31.823 -1.349 0.000 1.004 191 V HN 1.123 nan 8.190 nan 0.000 0.426 192 T N 6.942 121.305 114.554 -0.318 0.000 2.780 192 T HA 0.621 4.972 4.350 0.001 0.000 0.294 192 T C -0.177 174.405 174.700 -0.198 0.000 0.949 192 T CA -0.067 61.903 62.100 -0.216 0.000 1.074 192 T CB 1.125 69.913 68.868 -0.132 0.000 0.910 192 T HN 1.054 nan 8.240 nan 0.000 0.501 193 V N 1.597 121.414 119.914 -0.162 0.000 3.102 193 V HA 0.760 4.881 4.120 0.001 0.000 0.312 193 V C -3.014 173.056 176.094 -0.040 0.000 1.135 193 V CA -3.449 58.789 62.300 -0.105 0.000 1.022 193 V CB 1.530 33.290 31.823 -0.105 0.000 1.056 193 V HN 0.446 nan 8.190 nan 0.000 0.436 194 P HA 0.174 nan 4.420 nan 0.000 0.265 194 P C 0.945 178.278 177.300 0.056 0.000 1.193 194 P CA 0.410 63.520 63.100 0.017 0.000 0.765 194 P CB 0.781 32.492 31.700 0.018 0.000 0.823 195 S N 0.677 116.417 115.700 0.066 0.000 2.442 195 S HA -0.100 4.370 4.470 0.001 0.000 0.236 195 S C 1.006 175.667 174.600 0.102 0.000 1.007 195 S CA 0.609 58.876 58.200 0.112 0.000 0.965 195 S CB -1.012 62.245 63.200 0.095 0.000 0.773 195 S HN 0.626 nan 8.310 nan 0.000 0.504 199 W N 3.045 124.343 121.300 -0.004 0.000 3.274 199 W HA 0.662 5.322 4.660 0.000 0.000 0.327 199 W C -2.929 173.592 176.519 0.004 0.000 1.172 199 W CA -1.716 55.630 57.345 0.003 0.000 1.217 199 W CB 1.741 31.200 29.460 -0.001 0.000 1.376 199 W HN -0.123 nan 8.180 nan 0.000 0.507 203 Q N 2.426 122.260 119.800 0.057 0.000 2.227 203 Q HA 0.530 4.871 4.340 0.001 0.000 0.245 203 Q C -0.274 175.819 176.000 0.154 0.000 0.926 203 Q CA -0.182 55.674 55.803 0.087 0.000 0.895 203 Q CB 1.355 30.148 28.738 0.092 0.000 1.230 203 Q HN 0.597 nan 8.270 nan 0.000 0.450 204 T N -1.652 112.984 114.554 0.137 0.000 2.907 204 T HA 0.399 4.750 4.350 0.001 0.000 0.298 204 T C -0.146 174.684 174.700 0.216 0.000 1.017 204 T CA -0.614 61.599 62.100 0.189 0.000 1.118 204 T CB 0.529 69.476 68.868 0.131 0.000 0.948 204 T HN 0.259 nan 8.240 nan 0.000 0.531 205 V N 3.689 123.769 119.914 0.276 0.000 2.531 205 V HA 0.659 4.779 4.120 0.001 0.000 0.301 205 V C 0.187 176.443 176.094 0.269 0.000 1.034 205 V CA -0.716 61.726 62.300 0.236 0.000 0.865 205 V CB 1.876 33.772 31.823 0.123 0.000 0.995 205 V HN 1.242 nan 8.190 nan 0.000 0.424 209 N N 1.817 120.266 118.700 -0.419 0.000 2.426 209 N HA 0.661 5.401 4.740 0.001 0.000 0.275 209 N C -0.786 174.557 175.510 -0.278 0.000 1.019 209 N CA -0.593 52.299 53.050 -0.262 0.000 0.941 209 N CB 1.930 40.316 38.487 -0.169 0.000 1.123 209 N HN 0.677 nan 8.380 nan 0.000 0.486 210 V N 1.057 120.838 119.914 -0.221 0.000 2.487 210 V HA 0.777 4.898 4.120 0.001 0.000 0.298 210 V C -0.363 175.640 176.094 -0.151 0.000 1.028 210 V CA -0.805 61.370 62.300 -0.208 0.000 0.860 210 V CB 1.262 32.953 31.823 -0.221 0.000 0.991 210 V HN 0.827 nan 8.190 nan 0.000 0.427 211 A N 3.185 125.923 122.820 -0.136 0.000 2.342 211 A HA 0.720 5.041 4.320 0.001 0.000 0.323 211 A C -0.634 176.911 177.584 -0.066 0.000 1.125 211 A CA -0.483 51.498 52.037 -0.093 0.000 0.785 211 A CB 0.874 19.822 19.000 -0.087 0.000 1.221 211 A HN 0.979 nan 8.150 nan 0.000 0.463 212 H N 4.553 123.531 119.070 -0.153 0.000 2.675 212 H HA 0.303 4.860 4.556 0.001 0.000 0.258 212 H C -2.408 172.868 175.328 -0.087 0.000 1.271 212 H CA -1.751 54.207 56.048 -0.150 0.000 1.462 212 H CB 1.566 31.225 29.762 -0.172 0.000 1.467 212 H HN 0.376 nan 8.280 nan 0.000 0.501 213 P HA -0.050 nan 4.420 nan 0.000 0.225 213 P C 1.334 178.452 177.300 -0.302 0.000 1.148 213 P CA 1.104 64.066 63.100 -0.230 0.000 0.779 213 P CB 0.261 31.863 31.700 -0.162 0.000 0.780 214 A N 0.516 123.000 122.820 -0.560 0.000 1.855 214 A HA -0.168 4.153 4.320 0.001 0.000 0.215 214 A C 2.321 179.750 177.584 -0.259 0.000 1.191 214 A CA 2.286 54.072 52.037 -0.420 0.000 0.613 214 A CB -1.524 17.198 19.000 -0.463 0.000 0.829 214 A HN 0.333 nan 8.150 nan 0.000 0.442 215 S N -1.627 113.899 115.700 -0.290 0.000 2.603 215 S HA 0.141 4.611 4.470 0.001 0.000 0.220 215 S C 0.698 175.294 174.600 -0.007 0.000 0.967 215 S CA 0.985 59.201 58.200 0.028 0.000 0.920 215 S CB -0.524 62.853 63.200 0.296 0.000 0.773 215 S HN 0.833 nan 8.310 nan 0.000 0.529 216 S N 0.976 116.629 115.700 -0.078 0.000 3.698 216 S HA -0.126 4.345 4.470 0.001 0.000 0.338 216 S C 0.189 174.774 174.600 -0.026 0.000 1.089 216 S CA 0.948 59.116 58.200 -0.054 0.000 0.991 216 S CB -2.301 60.878 63.200 -0.035 0.000 0.909 216 S HN 1.216 nan 8.310 nan 0.000 0.485 217 T N -1.062 113.485 114.554 -0.012 0.000 2.841 217 T HA 0.688 5.039 4.350 0.001 0.000 0.283 217 T C -0.905 173.782 174.700 -0.022 0.000 1.000 217 T CA -0.838 61.261 62.100 -0.002 0.000 0.977 217 T CB 2.075 70.959 68.868 0.026 0.000 0.979 217 T HN 0.314 nan 8.240 nan 0.000 0.446 218 K N 2.813 123.192 120.400 -0.035 0.000 2.323 218 K HA 0.643 4.963 4.320 0.001 0.000 0.259 218 K C -1.512 175.053 176.600 -0.059 0.000 0.947 218 K CA -0.837 55.418 56.287 -0.054 0.000 0.819 218 K CB 1.628 34.095 32.500 -0.055 0.000 1.109 218 K HN 0.572 nan 8.250 nan 0.000 0.429 219 V N 3.823 123.688 119.914 -0.082 0.000 2.417 219 V HA 0.259 4.380 4.120 0.001 0.000 0.291 219 V C -0.829 175.204 176.094 -0.103 0.000 1.024 219 V CA -0.877 61.371 62.300 -0.087 0.000 0.861 219 V CB 1.618 33.378 31.823 -0.105 0.000 0.985 219 V HN 0.789 nan 8.190 nan 0.000 0.436 220 D N 4.038 124.392 120.400 -0.077 0.000 2.329 220 D HA 0.436 5.077 4.640 0.001 0.000 0.232 220 D C -0.259 176.007 176.300 -0.057 0.000 1.088 220 D CA -0.412 53.544 54.000 -0.074 0.000 0.835 220 D CB 1.966 42.739 40.800 -0.045 0.000 1.078 220 D HN 0.398 nan 8.370 nan 0.000 0.495 221 K N 1.885 122.242 120.400 -0.072 0.000 2.413 221 K HA 0.234 4.555 4.320 0.001 0.000 0.257 221 K C -0.703 175.909 176.600 0.019 0.000 0.946 221 K CA -0.812 55.460 56.287 -0.026 0.000 0.823 221 K CB 1.206 33.685 32.500 -0.036 0.000 1.109 221 K HN 0.085 nan 8.250 nan 0.000 0.427 222 K N 6.353 126.792 120.400 0.064 0.000 2.258 222 K HA 0.204 4.524 4.320 0.001 0.000 0.284 222 K C 0.013 176.715 176.600 0.169 0.000 1.051 222 K CA -0.657 55.704 56.287 0.123 0.000 0.923 222 K CB 0.443 33.013 32.500 0.117 0.000 1.046 222 K HN 0.504 nan 8.250 nan 0.000 0.474 227 P HA 0.208 nan 4.420 nan 0.000 0.261 227 P C 0.347 177.729 177.300 0.135 0.000 1.173 227 P CA 0.230 63.430 63.100 0.168 0.000 0.760 227 P CB 0.325 31.950 31.700 -0.124 0.000 0.783 228 R N 0.000 120.595 120.500 0.158 0.000 2.786 228 R HA 0.000 4.340 4.340 0.001 0.000 0.208 228 R CA 0.000 56.161 56.100 0.101 0.000 0.921 228 R CB 0.000 30.358 30.300 0.097 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535